An equivariant message-passing neural network embeds atomic spins explicitly to learn magnetic interactions, achieving near-DFT accuracy and data efficiency across magnetic systems via fine-tuning.
Atomic cluster expansion of scalar, vecto- rial, and tensorial properties including magnetism and charge transfer.Physical Review B, 102(2):024104
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Equivariant Many-body Message Passing Interatomic Potentials for Magnetic Materials
An equivariant message-passing neural network embeds atomic spins explicitly to learn magnetic interactions, achieving near-DFT accuracy and data efficiency across magnetic systems via fine-tuning.